data_A1EHO
# 
_chem_comp.id                                    A1EHO 
_chem_comp.name                                  "2,6-bis(fluoranyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 F2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-08-22 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        157.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KXH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1EHO N1 N1 N 0 1 N N N N N N -26.463 27.636 4.067  2.330  -0.001 1.103  N1 A1EHO 1  
A1EHO C4 C1 C 0 1 Y N N N N N -25.697 24.325 1.221  -1.928 1.200  0.025  C4 A1EHO 2  
A1EHO C5 C2 C 0 1 Y N N N N N -25.135 24.845 0.074  -2.615 -0.001 0.037  C5 A1EHO 3  
A1EHO C6 C3 C 0 1 Y N N N N N -25.177 26.200 -0.183 -1.928 -1.200 0.022  C6 A1EHO 4  
A1EHO C7 C4 C 0 1 Y N N N N N -25.798 27.020 0.732  -0.546 -1.209 -0.007 C7 A1EHO 5  
A1EHO C1 C5 C 0 1 N N N N N N -27.055 27.481 2.890  1.633  0.000  -0.050 C1 A1EHO 6  
A1EHO C2 C6 C 0 1 Y N N N N N -26.392 26.557 1.893  0.157  0.000  -0.020 C2 A1EHO 7  
A1EHO C3 C7 C 0 1 Y N N N N N -26.304 25.194 2.101  -0.546 1.209  -0.004 C3 A1EHO 8  
A1EHO F1 F1 F 0 1 N N N N N N -26.871 24.692 3.222  0.123  2.383  -0.022 F1 A1EHO 9  
A1EHO F2 F2 F 0 1 N N N N N N -25.839 28.350 0.486  0.124  -2.382 -0.021 F2 A1EHO 10 
A1EHO O1 O1 O 0 1 N N N N N N -28.124 28.051 2.614  2.219  0.002  -1.115 O1 A1EHO 11 
A1EHO H1 H1 H 0 1 N N N N N N -26.877 28.225 4.761  1.863  -0.002 1.953  H1 A1EHO 12 
A1EHO H2 H2 H 0 1 N N N N N N -25.603 27.164 4.260  3.300  -0.005 1.083  H2 A1EHO 13 
A1EHO H3 H3 H 0 1 N N N N N N -25.662 23.265 1.424  -2.473 2.132  0.033  H3 A1EHO 14 
A1EHO H4 H4 H 0 1 N N N N N N -24.656 24.183 -0.632 -3.695 -0.001 0.060  H4 A1EHO 15 
A1EHO H5 H5 H 0 1 N N N N N N -24.734 26.607 -1.080 -2.472 -2.133 0.032  H5 A1EHO 16 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1EHO C6 C5 DOUB Y N 1  
A1EHO C6 C7 SING Y N 2  
A1EHO C5 C4 SING Y N 3  
A1EHO F2 C7 SING N N 4  
A1EHO C7 C2 DOUB Y N 5  
A1EHO C4 C3 DOUB Y N 6  
A1EHO C2 C3 SING Y N 7  
A1EHO C2 C1 SING N N 8  
A1EHO C3 F1 SING N N 9  
A1EHO O1 C1 DOUB N N 10 
A1EHO C1 N1 SING N N 11 
A1EHO N1 H1 SING N N 12 
A1EHO N1 H2 SING N N 13 
A1EHO C4 H3 SING N N 14 
A1EHO C5 H4 SING N N 15 
A1EHO C6 H5 SING N N 16 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1EHO InChI            InChI                1.06  "InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" 
A1EHO InChIKey         InChI                1.06  AVRQBXVUUXHRMY-UHFFFAOYSA-N                                     
A1EHO SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1c(F)cccc1F"                                            
A1EHO SMILES           CACTVS               3.385 "NC(=O)c1c(F)cccc1F"                                            
A1EHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)C(=O)N)F"                                        
A1EHO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)C(=O)N)F"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EHO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2,6-bis(fluoranyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHO "Create component" 2024-12-11 PDBC 
A1EHO "Initial release"  2025-08-27 RCSB 
# 
